2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H31N9O5 — CID 18232743

About 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18232743) has the molecular formula C18H31N9O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18232743
• Molecular Formula: C18H31N9O5
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.24
• IUPAC Name: 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H31N9O5/c1-9(19)14(28)25-10(2)15(29)27-13(6-11-7-22-8-24-11)16(30)26-12(17(31)32)4-3-5-23-18(20)21/h7-10,12-13H,3-6,19H2,1-2H3,(H,22,24)(H,25,28)(H,26,30)(H,27,29)(H,31,32)(H4,20,21,23)
• InChIKey: MNUUYZILFLMITP-UHFFFAOYSA-N
• XLogP: -3.09
• TPSA: 243.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18232743) is 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(N)C(=O)NC(C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is MNUUYZILFLMITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N9O5/c1-9(19)14(28)25-10(2)15(29)27-13(6-11-7-22-8-24-11)16(30)26-12(17(31)32)4-3-5-23-18(20)21/h7-10,12-13H,3-6,19H2,1-2H3,(H,22,24)(H,25,28)(H,26,30)(H,27,29)(H,31,32)(H4,20,21,23).

What are the key properties of 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 453.50 g/mol, XLogP of -3.09, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18232743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).